2-[[(1S,4S)-5-[2-cyano-3-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide

C26H24F3N7O2S — CID 87102579

IUPAC2-[[(1S,4S)-5-[2-cyano-3-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide
SMILESCN(C)C(=O)c1cc(CN2C[C@@H]3C[C@H]2CN3C(=O)c2cccc(C(F)(F)F)c2C#N)nc(Nc2nccs2)c1
InChIInChI=1S/C26H24F3N7O2S/c1-34(2)23(37)15-8-16(32-22(9-15)33-25-31-6-7-39-25)12-35-13-18-10-17(35)14-36(18)24(38)19-4-3-5-21(20(19)11-30)26(27,28)29/h3-9,17-18H,10,12-14H2,1-2H3,(H,31,32,33)/t17-,18-/m0/s1
InChIKeyQAFNXNVZZCNLTM-ROUUACIJSA-N
MW555.59 g/mol
LogP3.97
Rot. Bonds6

About 2-[[(1S,4S)-5-[2-cyano-3-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide

2-[[(1S,4S)-5-[2-cyano-3-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide (PubChem CID 87102579) has the molecular formula C26H24F3N7O2S and a molecular weight of 555.59 g/mol. Its IUPAC name is 2-[[(1S,4S)-5-[2-cyano-3-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[[(1S,4S)-5-[2-cyano-3-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide
PubChem CID87102579
Molecular FormulaC26H24F3N7O2S
Molecular Weight555.59 g/mol
Exact Mass555.17
IUPAC Name2-[[(1S,4S)-5-[2-cyano-3-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide
SMILESCN(C)C(=O)c1cc(CN2C[C@@H]3C[C@H]2CN3C(=O)c2cccc(C(F)(F)F)c2C#N)nc(Nc2nccs2)c1
InChIInChI=1S/C26H24F3N7O2S/c1-34(2)23(37)15-8-16(32-22(9-15)33-25-31-6-7-39-25)12-35-13-18-10-17(35)14-36(18)24(38)19-4-3-5-21(20(19)11-30)26(27,28)29/h3-9,17-18H,10,12-14H2,1-2H3,(H,31,32,33)/t17-,18-/m0/s1
InChIKeyQAFNXNVZZCNLTM-ROUUACIJSA-N
XLogP3.97
TPSA105.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.59
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[(1S,4S)-5-[2-cyano-3-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,4S)-5-[2-cyano-3-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide?
The IUPAC name of 2-[[(1S,4S)-5-[2-cyano-3-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide (CID 87102579) is 2-[[(1S,4S)-5-[2-cyano-3-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide.
What is the SMILES notation for 2-[[(1S,4S)-5-[2-cyano-3-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide?
The canonical SMILES for 2-[[(1S,4S)-5-[2-cyano-3-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide is CN(C)C(=O)c1cc(CN2C[C@@H]3C[C@H]2CN3C(=O)c2cccc(C(F)(F)F)c2C#N)nc(Nc2nccs2)c1.
What is the InChIKey of 2-[[(1S,4S)-5-[2-cyano-3-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide?
The InChIKey is QAFNXNVZZCNLTM-ROUUACIJSA-N. The full InChI is InChI=1S/C26H24F3N7O2S/c1-34(2)23(37)15-8-16(32-22(9-15)33-25-31-6-7-39-25)12-35-13-18-10-17(35)14-36(18)24(38)19-4-3-5-21(20(19)11-30)26(27,28)29/h3-9,17-18H,10,12-14H2,1-2H3,(H,31,32,33)/t17-,18-/m0/s1.
What are the key properties of 2-[[(1S,4S)-5-[2-cyano-3-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide?
2-[[(1S,4S)-5-[2-cyano-3-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide has a molecular weight of 555.59 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,4S)-5-[2-cyano-3-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide is sourced from PubChem (CID 87102579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).